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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
HDD HDD 'CIS-HEME D HYDROXYCHLORIN GAMMA-SPIR' non-polymer 75 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HDD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
HDD O2D O O -0.500 0.000 0.000 0.000
HDD CGD C C 0.000 -1.036 -0.020 -0.701
HDD CBD C CH2 0.000 -1.130 0.489 -2.121
HDD HBD1 H H 0.000 -0.451 -0.053 -2.782
HDD HBD2 H H 0.000 -0.911 1.558 -2.174
HDD CAD C CH2 0.000 -2.584 0.240 -2.558
HDD HAD2 H H 0.000 -2.651 -0.439 -3.412
HDD HAD1 H H 0.000 -3.113 1.167 -2.790
HDD O1D O O2 -0.500 -2.143 -0.467 -0.325
HDD C3D C CT 0.000 -3.218 -0.418 -1.332
HDD C2D C CT 0.000 -3.821 -1.779 -1.668
HDD OND O OH1 0.000 -2.952 -2.834 -1.288
HDD HND H H 0.000 -3.409 -3.678 -1.394
HDD CMD C CH3 0.000 -4.200 -1.860 -3.139
HDD HMD3 H H 0.000 -3.327 -2.002 -3.720
HDD HMD2 H H 0.000 -4.861 -2.674 -3.288
HDD HMD1 H H 0.000 -4.676 -0.960 -3.430
HDD C1D C C 0.000 -5.064 -1.744 -0.784
HDD CHD C C1 0.000 -5.610 -2.762 -0.145
HDD HHD H H 0.000 -5.176 -3.745 -0.222
HDD C4D C C 0.000 -4.430 0.390 -0.864
HDD CHA C C1 0.000 -4.413 1.701 -0.685
HDD HHA H H 0.000 -3.469 2.220 -0.704
HDD ND N N 0.000 -5.505 -0.443 -0.722
HDD FE FE FE 0.000 -7.287 0.075 -0.437
HDD NB N NR5 0.000 -9.116 0.489 -0.443
HDD C4B C CR5 0.000 -10.131 -0.227 0.113
HDD C3B C CR5 0.000 -11.379 0.185 -0.576
HDD CAB C C1 0.000 -12.682 -0.494 -0.510
HDD HAB H H 0.000 -13.545 -0.048 -0.975
HDD CBB C C2 0.000 -12.795 -1.657 0.122
HDD HBB2 H H 0.000 -11.916 -2.156 0.501
HDD HBB1 H H 0.000 -13.765 -2.109 0.259
HDD C2B C CR5 0.000 -11.065 1.323 -1.275
HDD CMB C CH3 0.000 -11.973 2.120 -2.171
HDD HMB3 H H 0.000 -12.971 2.034 -1.829
HDD HMB2 H H 0.000 -11.680 3.138 -2.154
HDD HMB1 H H 0.000 -11.906 1.750 -3.161
HDD C1B C CR5 0.000 -9.707 1.601 -0.986
HDD CHB C C1 0.000 -9.065 2.800 -1.112
HDD HHB H H 0.000 -9.577 3.640 -1.551
HDD NC N NR5 0.000 -7.634 -1.504 0.528
HDD C4C C CR5 0.000 -6.797 -2.552 0.661
HDD C3C C CR5 0.000 -7.232 -3.341 1.746
HDD CAC C C1 0.000 -6.514 -4.479 2.338
HDD HAC H H 0.000 -6.133 -5.263 1.706
HDD CBC C C2 0.000 -6.336 -4.541 3.655
HDD HBC2 H H 0.000 -5.809 -5.375 4.092
HDD HBC1 H H 0.000 -6.717 -3.758 4.292
HDD C2C C CR5 0.000 -8.474 -2.825 2.135
HDD CMC C CH3 0.000 -9.370 -3.338 3.228
HDD HMC3 H H 0.000 -8.778 -3.711 4.023
HDD HMC2 H H 0.000 -9.981 -2.550 3.582
HDD HMC1 H H 0.000 -9.980 -4.116 2.848
HDD C1C C CR5 0.000 -8.751 -1.793 1.244
HDD CHC C C1 0.000 -10.001 -1.191 1.042
HDD HHC H H 0.000 -10.851 -1.498 1.627
HDD NA N NR5 0.000 -6.867 1.905 -0.539
HDD C4A C CR5 0.000 -7.745 2.938 -0.674
HDD C3A C CR5 0.000 -7.098 4.111 -0.278
HDD CMA C CH3 0.000 -7.739 5.456 -0.068
HDD HMA3 H H 0.000 -8.722 5.325 0.304
HDD HMA2 H H 0.000 -7.169 6.014 0.629
HDD HMA1 H H 0.000 -7.777 5.977 -0.990
HDD C2A C CR5 0.000 -5.755 3.811 -0.185
HDD C1A C CR5 0.000 -5.629 2.456 -0.464
HDD CAA C CH2 0.000 -4.635 4.759 0.152
HDD HAA1 H H 0.000 -4.893 5.762 -0.193
HDD HAA2 H H 0.000 -3.719 4.429 -0.342
HDD CBA C CH2 0.000 -4.420 4.778 1.667
HDD HBA1 H H 0.000 -4.164 3.774 2.011
HDD HBA2 H H 0.000 -5.338 5.106 2.160
HDD CGA C C 0.000 -3.300 5.727 2.004
HDD O1A O OC -0.500 -2.710 6.348 1.092
HDD O2A O OC -0.500 -2.958 5.894 3.196
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
HDD O2D n/a CGD START
HDD CGD O2D O1D .
HDD CBD CGD CAD .
HDD HBD1 CBD . .
HDD HBD2 CBD . .
HDD CAD CBD HAD1 .
HDD HAD2 CAD . .
HDD HAD1 CAD . .
HDD O1D CGD C3D .
HDD C3D O1D C4D .
HDD C2D C3D C1D .
HDD OND C2D HND .
HDD HND OND . .
HDD CMD C2D HMD1 .
HDD HMD3 CMD . .
HDD HMD2 CMD . .
HDD HMD1 CMD . .
HDD C1D C2D CHD .
HDD CHD C1D HHD .
HDD HHD CHD . .
HDD C4D C3D ND .
HDD CHA C4D HHA .
HDD HHA CHA . .
HDD ND C4D FE .
HDD FE ND NA .
HDD NB FE C4B .
HDD C4B NB C3B .
HDD C3B C4B C2B .
HDD CAB C3B CBB .
HDD HAB CAB . .
HDD CBB CAB HBB1 .
HDD HBB2 CBB . .
HDD HBB1 CBB . .
HDD C2B C3B C1B .
HDD CMB C2B HMB1 .
HDD HMB3 CMB . .
HDD HMB2 CMB . .
HDD HMB1 CMB . .
HDD C1B C2B CHB .
HDD CHB C1B HHB .
HDD HHB CHB . .
HDD NC FE C4C .
HDD C4C NC C3C .
HDD C3C C4C C2C .
HDD CAC C3C CBC .
HDD HAC CAC . .
HDD CBC CAC HBC1 .
HDD HBC2 CBC . .
HDD HBC1 CBC . .
HDD C2C C3C C1C .
HDD CMC C2C HMC1 .
HDD HMC3 CMC . .
HDD HMC2 CMC . .
HDD HMC1 CMC . .
HDD C1C C2C CHC .
HDD CHC C1C HHC .
HDD HHC CHC . .
HDD NA FE C4A .
HDD C4A NA C3A .
HDD C3A C4A C2A .
HDD CMA C3A HMA1 .
HDD HMA3 CMA . .
HDD HMA2 CMA . .
HDD HMA1 CMA . .
HDD C2A C3A CAA .
HDD C1A C2A . .
HDD CAA C2A CBA .
HDD HAA1 CAA . .
HDD HAA2 CAA . .
HDD CBA CAA CGA .
HDD HBA1 CBA . .
HDD HBA2 CBA . .
HDD CGA CBA O2A .
HDD O1A CGA . .
HDD O2A CGA . END
HDD CHA C1A . ADD
HDD CHB C4A . ADD
HDD CHC C4B . ADD
HDD CHD C4C . ADD
HDD NA C1A . ADD
HDD NB C1B . ADD
HDD NC C1C . ADD
HDD ND C1D . ADD
HDD C3D CAD . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
HDD NA FE single 2.090 0.020
HDD NB FE single 2.090 0.020
HDD NC FE single 2.090 0.020
HDD FE ND single 1.855 0.020
HDD CHA C1A single 1.483 0.020
HDD CHA C4D double 1.340 0.020
HDD HHA CHA single 1.077 0.020
HDD CHB C4A single 1.483 0.020
HDD CHB C1B double 1.483 0.020
HDD HHB CHB single 1.077 0.020
HDD CHC C4B double 1.483 0.020
HDD CHC C1C single 1.483 0.020
HDD HHC CHC single 1.077 0.020
HDD CHD C4C single 1.483 0.020
HDD CHD C1D double 1.340 0.020
HDD HHD CHD single 1.077 0.020
HDD NA C1A single 1.337 0.020
HDD C4A NA single 1.337 0.020
HDD C1A C2A double 1.490 0.020
HDD C2A C3A single 1.490 0.020
HDD CAA C2A single 1.510 0.020
HDD C3A C4A double 1.490 0.020
HDD CMA C3A single 1.506 0.020
HDD HMA1 CMA single 1.059 0.020
HDD HMA2 CMA single 1.059 0.020
HDD HMA3 CMA single 1.059 0.020
HDD CBA CAA single 1.524 0.020
HDD HAA1 CAA single 1.092 0.020
HDD HAA2 CAA single 1.092 0.020
HDD CGA CBA single 1.510 0.020
HDD HBA1 CBA single 1.092 0.020
HDD HBA2 CBA single 1.092 0.020
HDD O1A CGA deloc 1.250 0.020
HDD O2A CGA deloc 1.250 0.020
HDD NB C1B single 1.337 0.020
HDD C4B NB single 1.337 0.020
HDD C1B C2B single 1.490 0.020
HDD C2B C3B double 1.490 0.020
HDD CMB C2B single 1.506 0.020
HDD C3B C4B single 1.490 0.020
HDD CAB C3B single 1.483 0.020
HDD HMB1 CMB single 1.059 0.020
HDD HMB2 CMB single 1.059 0.020
HDD HMB3 CMB single 1.059 0.020
HDD CBB CAB double 1.320 0.020
HDD HAB CAB single 1.077 0.020
HDD HBB1 CBB single 1.077 0.020
HDD HBB2 CBB single 1.077 0.020
HDD NC C1C single 1.337 0.020
HDD C4C NC single 1.337 0.020
HDD C1C C2C double 1.490 0.020
HDD C2C C3C single 1.490 0.020
HDD CMC C2C single 1.506 0.020
HDD C3C C4C double 1.490 0.020
HDD CAC C3C single 1.483 0.020
HDD HMC1 CMC single 1.059 0.020
HDD HMC2 CMC single 1.059 0.020
HDD HMC3 CMC single 1.059 0.020
HDD CBC CAC double 1.320 0.020
HDD HAC CAC single 1.077 0.020
HDD HBC1 CBC single 1.077 0.020
HDD HBC2 CBC single 1.077 0.020
HDD ND C1D single 1.330 0.020
HDD ND C4D single 1.330 0.020
HDD C1D C2D single 1.507 0.020
HDD C2D C3D single 1.524 0.020
HDD CMD C2D single 1.524 0.020
HDD OND C2D single 1.432 0.020
HDD C4D C3D single 1.507 0.020
HDD C3D CAD single 1.524 0.020
HDD C3D O1D single 1.426 0.020
HDD HMD1 CMD single 1.059 0.020
HDD HMD2 CMD single 1.059 0.020
HDD HMD3 CMD single 1.059 0.020
HDD CAD CBD single 1.524 0.020
HDD HAD1 CAD single 1.092 0.020
HDD HAD2 CAD single 1.092 0.020
HDD CBD CGD single 1.510 0.020
HDD HBD1 CBD single 1.092 0.020
HDD HBD2 CBD single 1.092 0.020
HDD O1D CGD deloc 1.454 0.020
HDD CGD O2D deloc 1.220 0.020
HDD HND OND single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
HDD O2D CGD CBD 120.500 3.000
HDD O2D CGD O1D 119.000 3.000
HDD CBD CGD O1D 120.000 3.000
HDD CGD CBD HBD1 109.470 3.000
HDD CGD CBD HBD2 109.470 3.000
HDD CGD CBD CAD 109.470 3.000
HDD HBD1 CBD HBD2 107.900 3.000
HDD HBD1 CBD CAD 109.470 3.000
HDD HBD2 CBD CAD 109.470 3.000
HDD CBD CAD HAD2 109.470 3.000
HDD CBD CAD HAD1 109.470 3.000
HDD CBD CAD C3D 111.000 3.000
HDD HAD2 CAD HAD1 107.900 3.000
HDD HAD2 CAD C3D 109.470 3.000
HDD HAD1 CAD C3D 109.470 3.000
HDD CGD O1D C3D 120.000 3.000
HDD O1D C3D C2D 109.470 3.000
HDD O1D C3D C4D 109.470 3.000
HDD O1D C3D CAD 109.470 3.000
HDD C2D C3D C4D 111.000 3.000
HDD C2D C3D CAD 111.000 3.000
HDD C4D C3D CAD 109.470 3.000
HDD C3D C2D OND 109.470 3.000
HDD C3D C2D CMD 111.000 3.000
HDD C3D C2D C1D 111.000 3.000
HDD OND C2D CMD 109.470 3.000
HDD OND C2D C1D 109.470 3.000
HDD CMD C2D C1D 109.470 3.000
HDD C2D OND HND 109.470 3.000
HDD C2D CMD HMD3 109.470 3.000
HDD C2D CMD HMD2 109.470 3.000
HDD C2D CMD HMD1 109.470 3.000
HDD HMD3 CMD HMD2 109.470 3.000
HDD HMD3 CMD HMD1 109.470 3.000
HDD HMD2 CMD HMD1 109.470 3.000
HDD C2D C1D CHD 120.000 3.000
HDD C2D C1D ND 116.500 3.000
HDD CHD C1D ND 116.500 3.000
HDD C1D CHD HHD 120.000 3.000
HDD C1D CHD C4C 120.000 3.000
HDD HHD CHD C4C 120.000 3.000
HDD C3D C4D CHA 120.000 3.000
HDD C3D C4D ND 116.500 3.000
HDD CHA C4D ND 116.500 3.000
HDD C4D CHA HHA 120.000 3.000
HDD C4D CHA C1A 120.000 3.000
HDD HHA CHA C1A 120.000 3.000
HDD C4D ND FE 120.000 3.000
HDD C4D ND C1D 120.000 3.000
HDD FE ND C1D 120.000 3.000
HDD ND FE NB 180.000 3.000
HDD ND FE NC 90.000 3.000
HDD ND FE NA 90.000 3.000
HDD NB FE NC 90.000 3.000
HDD NB FE NA 90.000 3.000
HDD NC FE NA 144.000 3.000
HDD FE NB C4B 126.000 3.000
HDD FE NB C1B 126.000 3.000
HDD C4B NB C1B 108.000 3.000
HDD NB C4B C3B 108.000 3.000
HDD NB C4B CHC 108.000 3.000
HDD C3B C4B CHC 117.000 3.000
HDD C4B C3B CAB 117.000 3.000
HDD C4B C3B C2B 108.000 3.000
HDD CAB C3B C2B 117.000 3.000
HDD C3B CAB HAB 120.000 3.000
HDD C3B CAB CBB 120.000 3.000
HDD HAB CAB CBB 120.000 3.000
HDD CAB CBB HBB2 120.000 3.000
HDD CAB CBB HBB1 120.000 3.000
HDD HBB2 CBB HBB1 120.000 3.000
HDD C3B C2B CMB 126.000 3.000
HDD C3B C2B C1B 108.000 3.000
HDD CMB C2B C1B 126.000 3.000
HDD C2B CMB HMB3 109.470 3.000
HDD C2B CMB HMB2 109.470 3.000
HDD C2B CMB HMB1 109.470 3.000
HDD HMB3 CMB HMB2 109.470 3.000
HDD HMB3 CMB HMB1 109.470 3.000
HDD HMB2 CMB HMB1 109.470 3.000
HDD C2B C1B CHB 117.000 3.000
HDD C2B C1B NB 108.000 3.000
HDD CHB C1B NB 108.000 3.000
HDD C1B CHB HHB 120.000 3.000
HDD C1B CHB C4A 120.000 3.000
HDD HHB CHB C4A 120.000 3.000
HDD FE NC C4C 126.000 3.000
HDD FE NC C1C 126.000 3.000
HDD C4C NC C1C 108.000 3.000
HDD NC C4C C3C 108.000 3.000
HDD NC C4C CHD 108.000 3.000
HDD C3C C4C CHD 117.000 3.000
HDD C4C C3C CAC 117.000 3.000
HDD C4C C3C C2C 108.000 3.000
HDD CAC C3C C2C 117.000 3.000
HDD C3C CAC HAC 120.000 3.000
HDD C3C CAC CBC 120.000 3.000
HDD HAC CAC CBC 120.000 3.000
HDD CAC CBC HBC2 120.000 3.000
HDD CAC CBC HBC1 120.000 3.000
HDD HBC2 CBC HBC1 120.000 3.000
HDD C3C C2C CMC 126.000 3.000
HDD C3C C2C C1C 108.000 3.000
HDD CMC C2C C1C 126.000 3.000
HDD C2C CMC HMC3 109.470 3.000
HDD C2C CMC HMC2 109.470 3.000
HDD C2C CMC HMC1 109.470 3.000
HDD HMC3 CMC HMC2 109.470 3.000
HDD HMC3 CMC HMC1 109.470 3.000
HDD HMC2 CMC HMC1 109.470 3.000
HDD C2C C1C CHC 117.000 3.000
HDD C2C C1C NC 108.000 3.000
HDD CHC C1C NC 108.000 3.000
HDD C1C CHC HHC 120.000 3.000
HDD C1C CHC C4B 120.000 3.000
HDD HHC CHC C4B 120.000 3.000
HDD FE NA C4A 126.000 3.000
HDD FE NA C1A 126.000 3.000
HDD C4A NA C1A 108.000 3.000
HDD NA C4A C3A 108.000 3.000
HDD NA C4A CHB 108.000 3.000
HDD C3A C4A CHB 117.000 3.000
HDD C4A C3A CMA 126.000 3.000
HDD C4A C3A C2A 108.000 3.000
HDD CMA C3A C2A 126.000 3.000
HDD C3A CMA HMA3 109.470 3.000
HDD C3A CMA HMA2 109.470 3.000
HDD C3A CMA HMA1 109.470 3.000
HDD HMA3 CMA HMA2 109.470 3.000
HDD HMA3 CMA HMA1 109.470 3.000
HDD HMA2 CMA HMA1 109.470 3.000
HDD C3A C2A C1A 108.000 3.000
HDD C3A C2A CAA 126.000 3.000
HDD C1A C2A CAA 126.000 3.000
HDD C2A C1A CHA 117.000 3.000
HDD C2A C1A NA 108.000 3.000
HDD CHA C1A NA 108.000 3.000
HDD C2A CAA HAA1 109.470 3.000
HDD C2A CAA HAA2 109.470 3.000
HDD C2A CAA CBA 109.470 3.000
HDD HAA1 CAA HAA2 107.900 3.000
HDD HAA1 CAA CBA 109.470 3.000
HDD HAA2 CAA CBA 109.470 3.000
HDD CAA CBA HBA1 109.470 3.000
HDD CAA CBA HBA2 109.470 3.000
HDD CAA CBA CGA 109.470 3.000
HDD HBA1 CBA HBA2 107.900 3.000
HDD HBA1 CBA CGA 109.470 3.000
HDD HBA2 CBA CGA 109.470 3.000
HDD CBA CGA O1A 118.500 3.000
HDD CBA CGA O2A 118.500 3.000
HDD O1A CGA O2A 123.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
HDD var_1 O2D CGD CBD CAD 180.000 20.000 3
HDD var_2 CGD CBD CAD C3D 0.000 20.000 3
HDD var_3 O2D CGD O1D C3D 180.000 20.000 1
HDD var_4 CGD O1D C3D C4D -120.000 20.000 1
HDD var_5 O1D C3D CAD CBD 0.000 20.000 1
HDD var_6 O1D C3D C2D C1D 90.000 20.000 1
HDD var_7 C3D C2D OND HND 171.935 20.000 1
HDD var_8 C3D C2D CMD HMD1 -43.459 20.000 1
HDD var_9 C3D C2D C1D CHD -150.000 20.000 1
HDD var_10 C2D C1D CHD C4C 180.000 20.000 1
HDD var_11 C1D CHD C4C NC 30.000 20.000 1
HDD var_12 O1D C3D C4D ND -120.000 20.000 1
HDD var_13 C3D C4D CHA C1A 180.000 20.000 1
HDD var_14 C4D CHA C1A C2A 180.000 20.000 1
HDD CONST_1 C3D C4D ND FE 180.000 0.000 0
HDD CONST_2 C4D ND C1D C2D -30.000 0.000 0
HDD var_15 C1D ND FE NC 0.000 20.000 1
HDD var_16 C4B NB FE NC 0.000 20.000 1
HDD CONST_3 FE NB C1B C2B 150.000 0.000 0
HDD CONST_4 FE NB C4B C3B -150.000 0.000 0
HDD CONST_5 NB C4B C3B C2B 0.000 0.000 0
HDD var_17 C4B C3B CAB CBB -6.105 20.000 1
HDD CONST_6 C3B CAB CBB HBB1 173.777 0.000 0
HDD CONST_7 C4B C3B C2B C1B 0.000 0.000 0
HDD var_18 C3B C2B CMB HMB1 -89.928 20.000 1
HDD CONST_8 C3B C2B C1B CHB -150.000 0.000 0
HDD var_19 C2B C1B CHB C4A 180.000 20.000 1
HDD var_20 C1B CHB C4A NA 30.000 20.000 1
HDD var_21 C4C NC FE ND 0.000 20.000 1
HDD CONST_9 FE NC C1C C2C -150.000 0.000 0
HDD CONST_10 FE NC C4C C3C 150.000 0.000 0
HDD CONST_11 NC C4C C3C C2C 0.000 0.000 0
HDD var_22 C4C C3C CAC CBC 130.127 20.000 1
HDD CONST_12 C3C CAC CBC HBC1 0.020 0.000 0
HDD CONST_13 C4C C3C C2C C1C 0.000 0.000 0
HDD var_23 C3C C2C CMC HMC1 -85.409 20.000 1
HDD CONST_14 C3C C2C C1C CHC 150.000 0.000 0
HDD var_24 C2C C1C CHC C4B 180.000 20.000 1
HDD var_25 C1C CHC C4B NB -30.000 20.000 1
HDD var_26 C1A NA FE ND 0.000 20.000 1
HDD CONST_15 FE NA C1A C2A -150.000 0.000 0
HDD CONST_16 FE NA C4A C3A 150.000 0.000 0
HDD CONST_17 NA C4A C3A C2A 0.000 0.000 0
HDD var_27 C4A C3A CMA HMA1 -86.352 20.000 1
HDD CONST_18 C4A C3A C2A CAA 180.000 0.000 0
HDD CONST_19 C3A C2A C1A CHA 180.000 0.000 0
HDD var_28 C3A C2A CAA CBA 89.987 20.000 2
HDD var_29 C2A CAA CBA CGA -179.981 20.000 3
HDD var_30 CAA CBA CGA O2A -179.994 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
HDD chir_01 C2D C1D C3D CMD positiv
. . . . .
HDD chir_02 C3D C2D C4D CAD positiv
. . . . .
HDD chir_03 FE ND NB NC cross5
. . NA . .
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
HDD plan-1 CHA 0.020
HDD plan-1 C1A 0.020
HDD plan-1 C4D 0.020
HDD plan-1 HHA 0.020
HDD plan-2 CHB 0.020
HDD plan-2 C4A 0.020
HDD plan-2 C1B 0.020
HDD plan-2 HHB 0.020
HDD plan-3 CHC 0.020
HDD plan-3 C4B 0.020
HDD plan-3 C1C 0.020
HDD plan-3 HHC 0.020
HDD plan-4 CHD 0.020
HDD plan-4 C4C 0.020
HDD plan-4 C1D 0.020
HDD plan-4 HHD 0.020
HDD plan-5 NA 0.020
HDD plan-5 FE 0.020
HDD plan-5 C1A 0.020
HDD plan-5 C4A 0.020
HDD plan-5 C2A 0.020
HDD plan-5 C3A 0.020
HDD plan-5 CHA 0.020
HDD plan-5 CAA 0.020
HDD plan-5 CMA 0.020
HDD plan-5 CHB 0.020
HDD plan-5 HHA 0.020
HDD plan-5 HHB 0.020
HDD plan-6 CGA 0.020
HDD plan-6 CBA 0.020
HDD plan-6 O1A 0.020
HDD plan-6 O2A 0.020
HDD plan-7 NB 0.020
HDD plan-7 FE 0.020
HDD plan-7 C1B 0.020
HDD plan-7 C4B 0.020
HDD plan-7 C2B 0.020
HDD plan-7 C3B 0.020
HDD plan-7 CHB 0.020
HDD plan-7 CMB 0.020
HDD plan-7 CAB 0.020
HDD plan-7 CHC 0.020
HDD plan-7 HHB 0.020
HDD plan-7 HAB 0.020
HDD plan-7 HHC 0.020
HDD plan-8 CAB 0.020
HDD plan-8 C3B 0.020
HDD plan-8 CBB 0.020
HDD plan-8 HAB 0.020
HDD plan-8 HBB1 0.020
HDD plan-8 HBB2 0.020
HDD plan-9 NC 0.020
HDD plan-9 FE 0.020
HDD plan-9 C1C 0.020
HDD plan-9 C4C 0.020
HDD plan-9 C2C 0.020
HDD plan-9 C3C 0.020
HDD plan-9 CHC 0.020
HDD plan-9 CMC 0.020
HDD plan-9 CAC 0.020
HDD plan-9 CHD 0.020
HDD plan-9 HHC 0.020
HDD plan-9 HAC 0.020
HDD plan-9 HHD 0.020
HDD plan-10 CAC 0.020
HDD plan-10 C3C 0.020
HDD plan-10 CBC 0.020
HDD plan-10 HAC 0.020
HDD plan-10 HBC1 0.020
HDD plan-10 HBC2 0.020
HDD plan-11 ND 0.020
HDD plan-11 FE 0.020
HDD plan-11 C1D 0.020
HDD plan-11 C4D 0.020
HDD plan-12 C1D 0.020
HDD plan-12 CHD 0.020
HDD plan-12 ND 0.020
HDD plan-12 C2D 0.020
HDD plan-12 HHD 0.020
HDD plan-13 C4D 0.020
HDD plan-13 CHA 0.020
HDD plan-13 ND 0.020
HDD plan-13 C3D 0.020
HDD plan-13 HHA 0.020
HDD plan-14 CGD 0.020
HDD plan-14 CBD 0.020
HDD plan-14 O1D 0.020
HDD plan-14 O2D 0.020
# ------------------------------------------------------
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